Phonon transport in single-layer Mo1-xWxS2 alloy embedded with WS2 nanodomains
arXiv:1605.08468 · doi:10.1103/PhysRevB.94.075308
Abstract
Two-dimensional (2-D) transition metal dichalcogenides (TMDs) have shown numerous interesting physical and chemical properties, making them promising materials for electronic, optoelectronic, and energy applications. Tuning thermal conductivity of two-dimensional (2-D) materials could expand their applicability in many of these fields. In this paper, we propose a strategy of using alloying and nanodomains to suppress the thermal conductivity of 2-D materials. To predict the thermal conductivity of 2-D alloy embedded with nanodomains, we employ the Green's function approach to assess the phonon scattering strength due to alloying and nanodomain embedding. Our first-principles-driven phonon Boltzmann transport equation calculations show that the thermal conductivity of single-layer MoS2 can be reduced to less than one-tenth of its intrinsic thermal conductivity after alloying with W and introducing nanodomains due to the strong scattering for both high- and low-frequency phonons. The strategies to further reduce the thermal conductivity are also discussed.
20 pages, 6 figures
References in corpus (3)
- Phonon Transport in Single-Layer Transition Metal Dichalcogenides: a First-Principles Study
- First-Principles Prediction of Phononic Thermal Conductivity of Silicene: a Comparison with Graphene
- Phonon transmission across Mg2Si/Mg2Si1-xSnx interfaces: A first-principles-based atomistic Green's function study
Cited by in corpus (5)
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- Efficient method for calculating Raman spectra of solids with impurities and alloys and its application to two-dimensional transition metal dichalcogenides
- Phonon anharmonicity and thermal conductivity of two-dimensional van der Waals materials: A review
- Ultralow Thermal Conductivity and Large Figure of Merit in Low-Cost and Nontoxic Core-Shell Cu@Cu2O Nanocomposites